2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid

C21H27NO2 — CID 21019854

IUPAC2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(C(CCNCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H27NO2/c1-21(2,3)18-11-9-17(10-12-18)19(13-14-22-15-20(23)24)16-7-5-4-6-8-16/h4-12,19,22H,13-15H2,1-3H3,(H,23,24)
InChIKeyQAKMCNSSQXZXSV-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.18
Rot. Bonds7

About 2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid

2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid (PubChem CID 21019854) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid
PubChem CID21019854
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(C(CCNCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H27NO2/c1-21(2,3)18-11-9-17(10-12-18)19(13-14-22-15-20(23)24)16-7-5-4-6-8-16/h4-12,19,22H,13-15H2,1-3H3,(H,23,24)
InChIKeyQAKMCNSSQXZXSV-UHFFFAOYSA-N
XLogP4.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,3-diphenylpropylamino)propanoic acid;hydrochloride
CID 10267968
4-tert-butyl-N-[(3R)-3-hydroxy-3-phenylpropyl]benzamide
CID 97038568
3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid
CID 82101755
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid
CID 82496644
1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione
CID 102447395
1-N,4-N-bis(3,3-diphenylpropyl)benzene-1,4-dicarboxamide
CID 5181795
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 18544546
5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid
CID 82348185
2-(3,3-diphenylpropylamino)ethyl propanoate
CID 163926617
N-(3,3-diphenylpropyl)-2-(methylamino)acetamide;hydrochloride
CID 119675915
5-amino-4-(4-tert-butylphenyl)pentanoic acid
CID 112518671

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid?
The IUPAC name of 2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid (CID 21019854) is 2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid is CC(C)(C)c1ccc(C(CCNCC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid?
The InChIKey is QAKMCNSSQXZXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-21(2,3)18-11-9-17(10-12-18)19(13-14-22-15-20(23)24)16-7-5-4-6-8-16/h4-12,19,22H,13-15H2,1-3H3,(H,23,24).
What are the key properties of 2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid?
2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid has a molecular weight of 325.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid is sourced from PubChem (CID 21019854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).